ndtset 4 ecutsm 0.5 diemac 1.0d0 diemix 1.0d0 nnsclo 1 enunit 1 ortalg 4 ####################################################### #Definition of the k-point grids kptopt 1 # Option for the automatic generation of k points, taking # # into account the symmetry nshiftk 1 shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids ngkpt 2 2 1 ####################################################### #k-point #nkpt 1 #kpt 0.0 0.0 0.0 #wtk 1 # ngkpt 1 1 1 #Definition of the unit cell # acell 10.53440 10.53440 21.34130 #acell1 10.53440 10.53440 18 Angstrom acell1 10.53440 10.53440 20 Angstrom acell2 10.53440 10.53440 22 Angstrom acell3 10.53440 10.53440 24 Angstrom acell4 10.53440 10.53440 26 Angstrom rprim 1 0 0 0 1 0 0 0 1 #spgroup 227 chkprim 0 nsym 1 #Definition of the atom types ntypat 3 znucl 14 8 1 # occopt 1 # tsmear 9.5d-5 nsppol 2 #Definition of the atoms natom 60 typat 16*1 36*2 8*3 # They both are of type 1, that is, Silicon. xangst 7.4325667271E-01 1.5794413341E+00 2.1473136918E+00 7.4325667271E-01 4.3667235389E+00 2.1473136918E+00 3.5305388774E+00 1.5794413341E+00 2.1473136918E+00 3.5305388774E+00 4.3667235389E+00 2.1473136918E+00 1.6723693228E+00 2.5085539843E+00 4.4231454746E+00 1.6723693228E+00 5.2958361890E+00 4.4231454746E+00 4.4596515276E+00 2.5085539843E+00 4.4231454746E+00 4.4596515276E+00 5.2958361890E+00 4.4231454746E+00 7.4325667271E-01 1.5794413341E+00 3.8541875289E+00 7.4325667271E-01 4.3667235389E+00 3.8541875289E+00 3.5305388774E+00 1.5794413341E+00 3.8541875289E+00 3.5305388774E+00 4.3667235389E+00 3.8541875289E+00 2.6014819730E+00 6.5038442965E-01 1.5783557461E+00 2.6014819730E+00 3.4376666344E+00 1.5783557461E+00 5.3887641777E+00 6.5038442965E-01 1.5783557461E+00 5.3887641777E+00 3.4376666344E+00 1.5783557461E+00 7.4325667271E-01 1.5794413341E+00 3.0007506104E+00 7.4325667271E-01 4.3667235389E+00 3.0007506104E+00 3.5305388774E+00 1.5794413341E+00 3.0007506104E+00 3.5305388774E+00 4.3667235389E+00 3.0007506104E+00 2.6014819730E+00 6.5038442965E-01 7.2491882759E-01 2.6014819730E+00 3.4376666344E+00 7.2491882759E-01 5.3887641777E+00 6.5038442965E-01 7.2491882759E-01 5.3887641777E+00 3.4376666344E+00 7.2491882759E-01 2.7872822047E-01 1.1149128819E+00 1.8628347190E+00 2.7872822047E-01 3.9021950866E+00 1.8628347190E+00 3.0660104252E+00 1.1149128819E+00 1.8628347190E+00 3.0660104252E+00 3.9021950866E+00 1.8628347190E+00 1.2078408706E+00 6.5038442965E-01 4.1386665018E+00 1.2078408706E+00 3.4376666344E+00 4.1386665018E+00 3.9951230753E+00 6.5038442965E-01 4.1386665018E+00 3.9951230753E+00 3.4376666344E+00 4.1386665018E+00 2.6014819730E+00 2.0440255320E+00 4.1386665018E+00 2.6014819730E+00 4.8313077367E+00 4.1386665018E+00 5.3887641777E+00 2.0440255320E+00 4.1386665018E+00 5.3887641777E+00 4.8313077367E+00 4.1386665018E+00 1.6723693228E+00 1.1149128819E+00 1.8628347190E+00 1.6723693228E+00 3.9021950866E+00 1.8628347190E+00 4.4596515276E+00 1.1149128819E+00 1.8628347190E+00 4.4596515276E+00 3.9021950866E+00 1.8628347190E+00 2.7872822047E-01 2.5085539843E+00 1.8628347190E+00 2.7872822047E-01 5.2958361890E+00 1.8628347190E+00 3.0660104252E+00 2.5085539843E+00 1.8628347190E+00 3.0660104252E+00 5.2958361890E+00 1.8628347190E+00 1.2078408706E+00 2.0440255320E+00 4.1386665018E+00 1.2078408706E+00 4.8313077367E+00 4.1386665018E+00 3.9951230753E+00 2.0440255320E+00 4.1386665018E+00 3.9951230753E+00 4.8313077367E+00 4.1386665018E+00 1.6723693228E+00 2.5085539843E+00 5.2765823931E+00 1.6723693228E+00 5.2958361890E+00 5.2765823931E+00 4.4596515276E+00 2.5085539843E+00 5.2765823931E+00 4.4596515276E+00 5.2958361890E+00 5.2765823931E+00 2.2817249584E+00 3.3062741512E-01 5.2920542547E-01 2.2817249584E+00 3.1179096199E+00 5.2920542547E-01 5.0690071632E+00 3.3062741512E-01 5.2920542547E-01 5.0690071632E+00 3.1179096199E+00 5.2920542547E-01 1.3526123083E+00 2.1887969697E+00 5.4724087286E+00 1.3526123083E+00 4.9760791745E+00 5.4724087286E+00 5.0991098110E+00 2.1887969697E+00 5.4724087286E+00 5.0991098110E+00 4.9760791745E+00 5.4724087286E+00 # natfix 28 # iatfix 21 22 53 54 55 56 23 24 9 10 11 # 12 34 26 33 25 45 46 36 28 35 27 # 47 48 1 2 3 4 #Definition of the planewave basis set ecut 19.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the SCF procedure nstep 5000 # Maximal number of SCF cycles toldfe 1.0d-5 # ionmov 9 # ntime 30 # mditemp 298 # mdftemp 298